Molecule

ID:51977

General Information
Structure
MolImage
Molecular Formula
C₁₀H₇F₃N₂S
Molecular Mass
244.2361896
Exact Mass
244.02820389
Charge
0
InChI
InChI=1S/C10H7F3N2S/c11-10(12,13)7-3-1-2-4-8(7)15-6-5-14-9(15)16/h1-5H,6H2
InChIKey
SEXSTTUHXJBVGM-UHFFFAOYSA-N
Canonic Smiles
S=C1N=CCN1c1ccccc1C(F)(F)F
Isomeric Smiles
C1(=S)N=CCN1c1c(cccc1)C(F)(F)F
Calculated Properties
JChem
Acid pKa
14.597395
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.4080167
LogD (pH = 7.4)
2.4080167
Log P
2.4080167
Molar Refractivity
58.7945
Polarizability
21.49454
Polar Surface Area
15.6
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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